1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide

C33H45ClN4O5S — CID 139989201

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 139989201) has the molecular formula C33H45ClN4O5S and a molecular weight of 645.27 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 139989201
• Molecular Formula: C33H45ClN4O5S
• Molecular Weight: 645.27 g/mol
• Exact Mass: 644.28
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CCON=C(C)c1ccc(S(=O)(=O)C2CCN(CCCN(C(=O)C3CCN(C(C)=O)CC3)c3ccc(C)c(Cl)c3)CC2)cc1
• InChI: InChI=1S/C33H45ClN4O5S/c1-5-43-35-25(3)27-8-11-30(12-9-27)44(41,42)31-15-19-36(20-16-31)17-6-18-38(29-10-7-24(2)32(34)23-29)33(40)28-13-21-37(22-14-28)26(4)39/h7-12,23,28,31H,5-6,13-22H2,1-4H3
• InChIKey: PEJCHPQQFNXGCD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 99.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.27
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 139989201) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide is CCON=C(C)c1ccc(S(=O)(=O)C2CCN(CCCN(C(=O)C3CCN(C(C)=O)CC3)c3ccc(C)c(Cl)c3)CC2)cc1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is PEJCHPQQFNXGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN4O5S/c1-5-43-35-25(3)27-8-11-30(12-9-27)44(41,42)31-15-19-36(20-16-31)17-6-18-38(29-10-7-24(2)32(34)23-29)33(40)28-13-21-37(22-14-28)26(4)39/h7-12,23,28,31H,5-6,13-22H2,1-4H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 645.27 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[4-(N-ethoxy-C-methylcarbonimidoyl)phenyl]sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 139989201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).